GENERAL INFO
| Title: | /AB-DB Quinolones - Delafloxacin -1 Quinolones - Delafloxacin -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500013 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C18H11ClF3N4O4 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1972.14788187 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1972.1478819 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 20.2229 | 15.6091 | -0.2509 | 25.5475 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -252.7677 | -228.9362 | -170.1749 | -63.7973 | 2.6620 | 11.0796 |
Report data
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